2H-pentalen-1-imine

C8H7N — CID 139948148

IUPAC2H-pentalen-1-imine
SMILES[H]/N=C1\CC=C2C=CC=C21
InChIInChI=1S/C8H7N/c9-8-5-4-6-2-1-3-7(6)8/h1-4,9H,5H2/b9-8+
InChIKeySLNURQGCWQZFAW-CMDGGOBGSA-N
MW117.15 g/mol
LogP1.83
Rot. Bonds

About 2H-pentalen-1-imine

2H-pentalen-1-imine (PubChem CID 139948148) has the molecular formula C8H7N and a molecular weight of 117.15 g/mol. Its IUPAC name is 2H-pentalen-1-imine.

Molecular Properties

Compound Name2H-pentalen-1-imine
PubChem CID139948148
Molecular FormulaC8H7N
Molecular Weight117.15 g/mol
Exact Mass117.06
IUPAC Name2H-pentalen-1-imine
SMILES[H]/N=C1\CC=C2C=CC=C21
InChIInChI=1S/C8H7N/c9-8-5-4-6-2-1-3-7(6)8/h1-4,9H,5H2/b9-8+
InChIKeySLNURQGCWQZFAW-CMDGGOBGSA-N
XLogP1.83
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-pentalen-1-imine?
The IUPAC name of 2H-pentalen-1-imine (CID 139948148) is 2H-pentalen-1-imine.
What is the SMILES notation for 2H-pentalen-1-imine?
The canonical SMILES for 2H-pentalen-1-imine is [H]/N=C1\CC=C2C=CC=C21.
What is the InChIKey of 2H-pentalen-1-imine?
The InChIKey is SLNURQGCWQZFAW-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H7N/c9-8-5-4-6-2-1-3-7(6)8/h1-4,9H,5H2/b9-8+.
What are the key properties of 2H-pentalen-1-imine?
2H-pentalen-1-imine has a molecular weight of 117.15 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pentalen-1-imine is sourced from PubChem (CID 139948148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).